N-[(2-fluorophenyl)methyl]-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}acetamide

• ChemBase编号: 672891
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(c(ccc(c1)CCNCC(=O)NCc1c(F)cccc1)O)OC
• Canonical SMILES: COc1cc(CCNCC(=O)NCc2ccccc2F)ccc1O
• InChI: InChI=1S/C18H21FN2O3/c1-24-17-10-13(6-7-16(17)22)8-9-20-12-18(23)21-11-14-4-2-3-5-15(14)19/h2-7,10,20,22H,8-9,11-12H2,1H3,(H,21,23)
• InChIKey: AAMHPGIEBWHSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 10.247275
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7460364
• LogD (pH = 7.4): 0.8935681
• Log P: 1.9473379
• 摩尔折射率: 90.1376 cm^3
• 极化性: 34.57788 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.37
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8